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The crystal structure of penta-sodium hydrogen dicitrate, Na 5 H(C 6 H 5 O 7 ) 2 , has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosymmetric O-H⋯O hydrogen bonds, with O⋯O distances of 2.419 and 2.409 Å. Four octa-hedrally coordinated Na + ions share edges to form open layers parallel to the ab plane. A fifth Na + ion in trigonal-bipyramidal coordination shares faces with NaO 6 octahedra on both sides of these layers.

Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison